N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride

C15H24ClN3O4S — CID 119958724

IUPACN-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2(N)CCCCC2)c1C.Cl
InChIInChI=1S/C15H23N3O4S.ClH/c1-11-8-13(18(19)20)9-14(12(11)2)23(21,22)17-10-15(16)6-4-3-5-7-15;/h8-9,17H,3-7,10,16H2,1-2H3;1H
InChIKeyIRPOJRMCOYFXRO-UHFFFAOYSA-N
MW377.89 g/mol
LogP2.57
Rot. Bonds5

About N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride

N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119958724) has the molecular formula C15H24ClN3O4S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID119958724
Molecular FormulaC15H24ClN3O4S
Molecular Weight377.89 g/mol
Exact Mass377.12
IUPAC NameN-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2(N)CCCCC2)c1C.Cl
InChIInChI=1S/C15H23N3O4S.ClH/c1-11-8-13(18(19)20)9-14(12(11)2)23(21,22)17-10-15(16)6-4-3-5-7-15;/h8-9,17H,3-7,10,16H2,1-2H3;1H
InChIKeyIRPOJRMCOYFXRO-UHFFFAOYSA-N
XLogP2.57
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115753903
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 119998649
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N-[(1-aminocyclohexyl)methyl]-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119958873
N-[(1-aminocycloheptyl)methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119998536
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
N-[(1-aminocyclohexyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 43598135
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119958709
N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride
CID 119998530
N-[(1-aminocycloheptyl)methyl]-2,5-dimethylthiophene-3-sulfonamide;hydrochloride
CID 119998573

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (CID 119958724) is N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2(N)CCCCC2)c1C.Cl.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is IRPOJRMCOYFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S.ClH/c1-11-8-13(18(19)20)9-14(12(11)2)23(21,22)17-10-15(16)6-4-3-5-7-15;/h8-9,17H,3-7,10,16H2,1-2H3;1H.
What are the key properties of N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 377.89 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119958724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).